RefChem:1050731
TL;DR: RefChem:1050731 (CAS 3639-69-8) is a chemical compound with molecular formula C16H20N2O and molecular weight 256.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)acetonitrile
Also Known As: Win 21287, (8-hydroxy-6,11-dimethyl-1,4,5,6-tetrahydro-2,6-methano-3-benzazocin-3(2h)-yl)acetonitrile, 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3-(cyanomethyl)-6,11-dimethyl-, 2,6-Metheno-3-benzazocin-8-ol, 3-(cyanomethyl)-6,11-dimethyl-1,2,3,4,5,6-hexahydro-, 1,2,3,4,5,6-Hexahydro-8-hydroxy-6,11-dimethyl-2,6-methano-3-benzazocine-3-acetonitrile
| Molecular Formula | C16H20N2O |
|---|---|
| Molecular Weight | 256.16 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 47.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 256.15756 |
| Heavy Atoms | 19 |
| Complexity | 401.0 |
Chemical Identifiers
| CAS Number | 3639-69-8 |
|---|---|
| SMILES | CC1C2CC3=C(C1(CCN2CC#N)C)C=C(C=C3)O |
| InChIKey | SJIZBTMQJSTRNH-UHFFFAOYSA-N |
Product Overview
RefChem:1050731 (CAS 3639-69-8), with molecular formula C16H20N2O and molecular weight 256.16 g/mol. IUPAC: 2-(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)acetonitrile.
Chemical Property Profile of RefChem:1050731
Property Insights of RefChem:1050731
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1050731. With a topological polar surface area (TPSA) of 47.3 Ų, RefChem:1050731 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1050731 has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1050731?
The CAS number of RefChem:1050731 is 3639-69-8.
What is the molecular formula of RefChem:1050731?
The molecular formula of RefChem:1050731 is C16H20N2O.
What is the molecular weight of RefChem:1050731?
The molecular weight of RefChem:1050731 is 256.16 g/mol.
Where can I buy RefChem:1050731?
You can request a quote for RefChem:1050731 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1050731?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1050731 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.